# Importing required libraries
import pandas as pd
import numpy as np
import plotly.express as plx
import plotly.graph_objects as go
from plotly.subplots import make_subplots
import sklearn
from sklearn.metrics import r2_score, mean_absolute_error, mean_squared_error
from sklearn.compose import ColumnTransformer
from sklearn.impute import SimpleImputer
import time
from tqdm import tqdm
# Column names writtened in a list to apply while importing csv file from the dataset location
column_names = ['CIC0','SM1_Dz(Z)','GATS1i','NdsCH','NdssC','MLOGP', 'LC50']
# The data in the csv file is separated with colon(;), so we set the delimiter as ';'
data = pd.read_csv('C:\\Users\\harip\\INEURON_PROJECTS\\Prediction of LC50\\LC50_Project\\data\\dataset(csv)\\qsar_fish_toxicity.csv', header = None, delimiter = ';', names = column_names)
# Looking at the data
data
| CIC0 | SM1_Dz(Z) | GATS1i | NdsCH | NdssC | MLOGP | LC50 | |
|---|---|---|---|---|---|---|---|
| 0 | 3.260 | 0.829 | 1.676 | 0 | 1 | 1.453 | 3.770 |
| 1 | 2.189 | 0.580 | 0.863 | 0 | 0 | 1.348 | 3.115 |
| 2 | 2.125 | 0.638 | 0.831 | 0 | 0 | 1.348 | 3.531 |
| 3 | 3.027 | 0.331 | 1.472 | 1 | 0 | 1.807 | 3.510 |
| 4 | 2.094 | 0.827 | 0.860 | 0 | 0 | 1.886 | 5.390 |
| ... | ... | ... | ... | ... | ... | ... | ... |
| 903 | 2.801 | 0.728 | 2.226 | 0 | 2 | 0.736 | 3.109 |
| 904 | 3.652 | 0.872 | 0.867 | 2 | 3 | 3.983 | 4.040 |
| 905 | 3.763 | 0.916 | 0.878 | 0 | 6 | 2.918 | 4.818 |
| 906 | 2.831 | 1.393 | 1.077 | 0 | 1 | 0.906 | 5.317 |
| 907 | 4.057 | 1.032 | 1.183 | 1 | 3 | 4.754 | 8.201 |
908 rows × 7 columns
data.info()
<class 'pandas.core.frame.DataFrame'> RangeIndex: 908 entries, 0 to 907 Data columns (total 7 columns): # Column Non-Null Count Dtype --- ------ -------------- ----- 0 CIC0 908 non-null float64 1 SM1_Dz(Z) 908 non-null float64 2 GATS1i 908 non-null float64 3 NdsCH 908 non-null int64 4 NdssC 908 non-null int64 5 MLOGP 908 non-null float64 6 LC50 908 non-null float64 dtypes: float64(5), int64(2) memory usage: 49.8 KB
There's no null values in the dataset.
def handling_duplicates(data):
if data.duplicated().sum() > 0:
print(f"There's a {data.duplicated().sum()} duplicated record in the dataset and removed successfully.")
print("The Data passed the 'duplicates_handling()' and moved to check datatypes of the features")
data.drop_duplicates(inplace=True)
else:
print("[data_transformation.py] While Handling the data, there's no duplicates.")
return data
handling_duplicates(data)
There's a 1 duplicated record in the dataset and removed successfully. The Data passed the 'duplicates_handling()' and moved to check datatypes of the features
| CIC0 | SM1_Dz(Z) | GATS1i | NdsCH | NdssC | MLOGP | LC50 | |
|---|---|---|---|---|---|---|---|
| 0 | 3.260 | 0.829 | 1.676 | 0 | 1 | 1.453 | 3.770 |
| 1 | 2.189 | 0.580 | 0.863 | 0 | 0 | 1.348 | 3.115 |
| 2 | 2.125 | 0.638 | 0.831 | 0 | 0 | 1.348 | 3.531 |
| 3 | 3.027 | 0.331 | 1.472 | 1 | 0 | 1.807 | 3.510 |
| 4 | 2.094 | 0.827 | 0.860 | 0 | 0 | 1.886 | 5.390 |
| ... | ... | ... | ... | ... | ... | ... | ... |
| 903 | 2.801 | 0.728 | 2.226 | 0 | 2 | 0.736 | 3.109 |
| 904 | 3.652 | 0.872 | 0.867 | 2 | 3 | 3.983 | 4.040 |
| 905 | 3.763 | 0.916 | 0.878 | 0 | 6 | 2.918 | 4.818 |
| 906 | 2.831 | 1.393 | 1.077 | 0 | 1 | 0.906 | 5.317 |
| 907 | 4.057 | 1.032 | 1.183 | 1 | 3 | 4.754 | 8.201 |
907 rows × 7 columns
def get_check_dtypes(data):
df_types = pd.DataFrame(data.dtypes)
df_types.reset_index(inplace=True)
df_types.rename(columns={'index': 'col_name', 0: 'data_type'}, inplace=True)
print("Got Datatypes of each column successfully")
problamatic_column = []
for i in range(len(df_types)):
if str(df_types['data_type'][i]).__contains__('int') or str(df_types['data_type'][i]).__contains__('float'):
pass
else:
problamatic_column.append(df_types['col_name'][i])
if len(problamatic_column) == 0:
print("There is no problem with the datatype of each column. The data passed 'get_check_dtypes()' successfully.")
return data
else:
print(f"There is a problem with the datatype of column -> {problamatic_column}")
print("The data holds non-numeric feature, then the data is not moved further in this project. Please resolve this!!")
get_check_dtypes(data)
Got Datatypes of each column successfully There is no problem with the datatype of each column. The data passed 'get_check_dtypes()' successfully.
| CIC0 | SM1_Dz(Z) | GATS1i | NdsCH | NdssC | MLOGP | LC50 | |
|---|---|---|---|---|---|---|---|
| 0 | 3.260 | 0.829 | 1.676 | 0 | 1 | 1.453 | 3.770 |
| 1 | 2.189 | 0.580 | 0.863 | 0 | 0 | 1.348 | 3.115 |
| 2 | 2.125 | 0.638 | 0.831 | 0 | 0 | 1.348 | 3.531 |
| 3 | 3.027 | 0.331 | 1.472 | 1 | 0 | 1.807 | 3.510 |
| 4 | 2.094 | 0.827 | 0.860 | 0 | 0 | 1.886 | 5.390 |
| ... | ... | ... | ... | ... | ... | ... | ... |
| 903 | 2.801 | 0.728 | 2.226 | 0 | 2 | 0.736 | 3.109 |
| 904 | 3.652 | 0.872 | 0.867 | 2 | 3 | 3.983 | 4.040 |
| 905 | 3.763 | 0.916 | 0.878 | 0 | 6 | 2.918 | 4.818 |
| 906 | 2.831 | 1.393 | 1.077 | 0 | 1 | 0.906 | 5.317 |
| 907 | 4.057 | 1.032 | 1.183 | 1 | 3 | 4.754 | 8.201 |
907 rows × 7 columns
# Here, we're just trying to handle the missing value. If there's no missing values, no issues the data is revert back in original form
def handling_missing_values(data):
try:
data_dep = data['LC50']
data_indp = data.drop(['LC50'], axis=1)
mean_impute_cols = ['CIC0', 'SM1_Dz(Z)', 'GATS1i', 'MLOGP']
mode_impute_cols = ['NdsCH', 'NdssC']
transformer = ColumnTransformer(transformers=[
("tf1", SimpleImputer(strategy='mean'), mean_impute_cols),
("tf2", SimpleImputer(strategy='most_frequent'), mode_impute_cols)
])
trans_data = transformer.fit_transform(data_indp)
column_names = ['CIC0','SM1_Dz(Z)','GATS1i','MLOGP','NdsCH','NdssC']
new_data = pd.DataFrame(trans_data, columns=column_names)
new_data['LC50'] = list(data_dep)
# Sometimes, there's a chance of duplicates in target variable. So, we've to remove that too
new_data = new_data.dropna()
data = pd.DataFrame()
# Column order is changed due to ColumnTransformer. So, we're reverting back to original form
for x in column_names:
data[x] = new_data[x]
data['LC50'] = list(data_dep)
print("The data has passed 'handling_missing_values()' successfully.")
return data
except:
print("The data won't received 'handling_missing_values()'. So, please resolve this problem.")
handling_missing_values(data)
The data has passed 'handling_missing_values()' successfully.
C:\Users\harip\anaconda3\lib\site-packages\sklearn\impute\_base.py:49: FutureWarning: Unlike other reduction functions (e.g. `skew`, `kurtosis`), the default behavior of `mode` typically preserves the axis it acts along. In SciPy 1.11.0, this behavior will change: the default value of `keepdims` will become False, the `axis` over which the statistic is taken will be eliminated, and the value None will no longer be accepted. Set `keepdims` to True or False to avoid this warning. mode = stats.mode(array)
| CIC0 | SM1_Dz(Z) | GATS1i | MLOGP | NdsCH | NdssC | LC50 | |
|---|---|---|---|---|---|---|---|
| 0 | 3.260 | 0.829 | 1.676 | 1.453 | 0.0 | 1.0 | 3.770 |
| 1 | 2.189 | 0.580 | 0.863 | 1.348 | 0.0 | 0.0 | 3.115 |
| 2 | 2.125 | 0.638 | 0.831 | 1.348 | 0.0 | 0.0 | 3.531 |
| 3 | 3.027 | 0.331 | 1.472 | 1.807 | 1.0 | 0.0 | 3.510 |
| 4 | 2.094 | 0.827 | 0.860 | 1.886 | 0.0 | 0.0 | 5.390 |
| ... | ... | ... | ... | ... | ... | ... | ... |
| 902 | 2.801 | 0.728 | 2.226 | 0.736 | 0.0 | 2.0 | 3.109 |
| 903 | 3.652 | 0.872 | 0.867 | 3.983 | 2.0 | 3.0 | 4.040 |
| 904 | 3.763 | 0.916 | 0.878 | 2.918 | 0.0 | 6.0 | 4.818 |
| 905 | 2.831 | 1.393 | 1.077 | 0.906 | 0.0 | 1.0 | 5.317 |
| 906 | 4.057 | 1.032 | 1.183 | 4.754 | 1.0 | 3.0 | 8.201 |
907 rows × 7 columns
# Scatter plot of feature 'CIC0'
plx.scatter(x = data['CIC0'])
# Scatter plot of feature 'SM1_Dz(Z)'
plx.scatter(x = data['SM1_Dz(Z)'] )
# Scatter plot of feature 'GATS1i'
plx.scatter(x = data['GATS1i'])
data['NdsCH'].unique()
array([0, 1, 3, 2, 4], dtype=int64)
data['NdsCH'].value_counts()
0 759 1 107 2 29 4 7 3 5 Name: NdsCH, dtype: int64
ndsch_df = pd.DataFrame(data['NdsCH'].value_counts())
ndsch_df
| NdsCH | |
|---|---|
| 0 | 759 |
| 1 | 107 |
| 2 | 29 |
| 4 | 7 |
| 3 | 5 |
ndsch_df = ndsch_df.rename_axis('category').reset_index()
ndsch_df
| category | NdsCH | |
|---|---|---|
| 0 | 0 | 759 |
| 1 | 1 | 107 |
| 2 | 2 | 29 |
| 3 | 4 | 7 |
| 4 | 3 | 5 |
fig = plx.bar(x = ndsch_df['category'], y = ndsch_df['NdsCH'])
fig.update_traces(dict(marker_line_width=0))
fig.show()
Out of 908 record, 760 record belongs to the category 0 of 'NdsCH'
data['NdssC'].unique()
array([1, 0, 3, 2, 4, 5, 6], dtype=int64)
data['NdssC'].value_counts()
0 621 1 176 2 81 3 18 4 8 6 2 5 1 Name: NdssC, dtype: int64
ndssc_df = pd.DataFrame(data['NdssC'].value_counts())
ndssc_df
| NdssC | |
|---|---|
| 0 | 621 |
| 1 | 176 |
| 2 | 81 |
| 3 | 18 |
| 4 | 8 |
| 6 | 2 |
| 5 | 1 |
ndssc_df = ndssc_df.rename_axis('category').reset_index()
ndssc_df
| category | NdssC | |
|---|---|---|
| 0 | 0 | 621 |
| 1 | 1 | 176 |
| 2 | 2 | 81 |
| 3 | 3 | 18 |
| 4 | 4 | 8 |
| 5 | 6 | 2 |
| 6 | 5 | 1 |
fig = plx.bar(x = ndssc_df['category'], y = ndssc_df['NdssC'])
fig.update_traces(dict(marker_line_width=0))
fig.show()
Here, 'NdssC' feature has a '0' category as most, then '1' '2' and so on...
# Scatter plot on 'MLOGP' feature
plx.scatter(x = data['MLOGP'])
# Scatter plot on 'LC50' feature
plx.scatter(x = data['LC50'])
plx.box(data, x = data['CIC0'])
plx.box(data, x = data['SM1_Dz(Z)'])
plx.box(data, x = data['GATS1i'])
plx.box(data, x = data['MLOGP'])
def compute_outlier(data, col):
values=data[col]
q1=np.percentile(values,25)
q3=np.percentile(values,75)
iqr=q3-q1
lower_bound=q1-(1.5*iqr)
upper_bound=q3+(1.5*iqr)
tenth_percentile=np.percentile(values,10)
ninetieth_percentile=np.percentile(values,90)
return tenth_percentile, ninetieth_percentile, lower_bound, upper_bound
def handling_outlier(data):
to_handle_cols=['CIC0', 'SM1_Dz(Z)', 'GATS1i', 'MLOGP']
for col in to_handle_cols:
tenth_percentile, ninetieth_percentile, lower_bound, upper_bound=compute_outlier(data, col)
data.loc[data[col]<lower_bound, col]=tenth_percentile
data.loc[data[col]>upper_bound, col]=ninetieth_percentile
print("Outliers handled successfully in 'handling_outlier()'.")
return data
handling_outlier(data)
Outliers handled successfully in 'handling_outlier()'.
| CIC0 | SM1_Dz(Z) | GATS1i | NdsCH | NdssC | MLOGP | LC50 | |
|---|---|---|---|---|---|---|---|
| 0 | 3.260 | 0.829 | 1.676 | 0 | 1 | 1.453 | 3.770 |
| 1 | 2.189 | 0.580 | 0.863 | 0 | 0 | 1.348 | 3.115 |
| 2 | 2.125 | 0.638 | 0.831 | 0 | 0 | 1.348 | 3.531 |
| 3 | 3.027 | 0.331 | 1.472 | 1 | 0 | 1.807 | 3.510 |
| 4 | 2.094 | 0.827 | 0.860 | 0 | 0 | 1.886 | 5.390 |
| ... | ... | ... | ... | ... | ... | ... | ... |
| 903 | 2.801 | 0.728 | 2.226 | 0 | 2 | 0.736 | 3.109 |
| 904 | 3.652 | 0.872 | 0.867 | 2 | 3 | 3.983 | 4.040 |
| 905 | 3.763 | 0.916 | 0.878 | 0 | 6 | 2.918 | 4.818 |
| 906 | 2.831 | 1.393 | 1.077 | 0 | 1 | 0.906 | 5.317 |
| 907 | 4.057 | 1.032 | 1.183 | 1 | 3 | 4.754 | 8.201 |
907 rows × 7 columns
plx.box(data['CIC0'])
plx.box(data['SM1_Dz(Z)'])
plx.box(data['GATS1i'])
plx.box(data['MLOGP'])
# describe() gives some statistical information of the dataset.
data.describe()
| CIC0 | SM1_Dz(Z) | GATS1i | NdsCH | NdssC | MLOGP | LC50 | |
|---|---|---|---|---|---|---|---|
| count | 907.000000 | 907.000000 | 907.000000 | 907.000000 | 907.000000 | 907.000000 | 907.000000 |
| mean | 2.897714 | 0.625782 | 1.287370 | 0.229327 | 0.486218 | 2.112877 | 4.064723 |
| std | 0.741028 | 0.421883 | 0.378049 | 0.605621 | 0.861603 | 1.393402 | 1.456475 |
| min | 0.965000 | 0.000000 | 0.396000 | 0.000000 | 0.000000 | -1.358000 | 0.053000 |
| 25% | 2.346000 | 0.223000 | 0.951000 | 0.000000 | 0.000000 | 1.209000 | 3.151500 |
| 50% | 2.937000 | 0.570000 | 1.244000 | 0.000000 | 0.000000 | 2.127000 | 3.991000 |
| 75% | 3.407000 | 0.894500 | 1.562500 | 0.000000 | 1.000000 | 3.105000 | 4.909000 |
| max | 4.880000 | 1.860000 | 2.456000 | 4.000000 | 6.000000 | 5.934000 | 9.612000 |
# Correlation gives how every attribute is important with each other
plx.imshow(data.corr(), text_auto = True, height = 700, width = 700)
def dimensionality_reduction(data, threshold):
# We, get threshold from user. So, that the feature is removed above the threshold.
temp_data = data.drop(['LC50'], axis=1)
corr_columns = set() # Here, the data structure 'set()' is used avoid the duplicate column names.
corr_matrix = temp_data.corr() # object.corr() returns the correlation matrix of the dataset.
# This for loop coves only the left bottom of correlation table. So,
for i in range(len(corr_matrix.columns)):
for j in range(i):
# If the correlation is greater than threshold, the column name is added to the set 'corr_columns'.
if corr_matrix.iloc[i,j] > threshold:
column_name = corr_matrix.columns[i]
corr_columns.add(column_name)
data.drop(list(corr_columns), axis=1, inplace=True)
if len(list(corr_columns)) == 0:
print("Dimensionality Reduction not happened because of low correlation between independent features.")
else:
print("Dimensionality reduction successfully completed.")
return data
dimensionality_reduction(data, 0.85)
Dimensionality Reduction not happened because of low correlation between independent features.
| CIC0 | SM1_Dz(Z) | GATS1i | NdsCH | NdssC | MLOGP | LC50 | |
|---|---|---|---|---|---|---|---|
| 0 | 3.260 | 0.829 | 1.676 | 0 | 1 | 1.453 | 3.770 |
| 1 | 2.189 | 0.580 | 0.863 | 0 | 0 | 1.348 | 3.115 |
| 2 | 2.125 | 0.638 | 0.831 | 0 | 0 | 1.348 | 3.531 |
| 3 | 3.027 | 0.331 | 1.472 | 1 | 0 | 1.807 | 3.510 |
| 4 | 2.094 | 0.827 | 0.860 | 0 | 0 | 1.886 | 5.390 |
| ... | ... | ... | ... | ... | ... | ... | ... |
| 903 | 2.801 | 0.728 | 2.226 | 0 | 2 | 0.736 | 3.109 |
| 904 | 3.652 | 0.872 | 0.867 | 2 | 3 | 3.983 | 4.040 |
| 905 | 3.763 | 0.916 | 0.878 | 0 | 6 | 2.918 | 4.818 |
| 906 | 2.831 | 1.393 | 1.077 | 0 | 1 | 0.906 | 5.317 |
| 907 | 4.057 | 1.032 | 1.183 | 1 | 3 | 4.754 | 8.201 |
907 rows × 7 columns
from sklearn.model_selection import train_test_split
x_train, x_test,y_train, y_test = train_test_split(data.drop(['LC50'], axis=1), data['LC50'], test_size=0.2)
model_name, r2_score_, mae,rmse,mse,error_0_to_1, error_1_to_2, error_2_to_3, error_greater_than_3, training_time, prediction_time = [],[],[],[],[],[],[],[],[],[],[]
# Using 'time' package, we're capturing the training and prediction time of the model
def model_trainer(model, x_train, y_train, x_test):
start_time = time.time()
model = model.fit(x_train, y_train)
training_time = time.time()-start_time
start_time = time.time()
pred_y_test = model.predict(x_test)
prediction_time = time.time()-start_time
pred_y_train = model.predict(x_train)
return pred_y_test, pred_y_train, training_time, prediction_time
def calculate_error_range(pred, y_test):
error=[]
zero_to_one,one_to_two,two_to_three,greater_than_three=0,0,0,0
for i in range(len(y_test)):
error.append(abs(pred[i]-list(y_test)[i]))
for x in error:
if (x>=0) & (x<=1):
zero_to_one+=1
elif (x>1) & (x<=2):
one_to_two+=1
elif (x>2) & (x<=3):
two_to_three+=1
elif (x>3):
greater_than_three+=1
return error, zero_to_one, one_to_two, two_to_three, greater_than_three
def visualize_error(error, modelname):
# Plotting those absolute error values in scatter plot gives us an idea that how modelis performing in the test data.
# Code to check in which error range the predicted values lies. The ranges are 0-1, 1-2, 2-3 and >3.
zero_to_one,zero_to_one_idx, one_to_two,one_to_two_idx, two_to_three,two_to_three_idx, grt_than_three,grt_than_three_idx = [],[],[],[],[],[],[],[]
for i in range(len(error)):
if (error[i]>=0) & (error[i]<=1):
zero_to_one.append(error[i])
zero_to_one_idx.append(i)
elif (error[i]>1) & (error[i]<=2):
one_to_two.append(error[i])
one_to_two_idx.append(i)
elif (error[i]>2) & (error[i]<=3):
two_to_three.append(error[i])
two_to_three_idx.append(i)
elif error[i]>3:
grt_than_three.append(error[i])
grt_than_three_idx.append(i)
fig = go.Figure()
fig.add_trace(go.Scatter(y=zero_to_one,x=zero_to_one_idx,
mode='markers',
name='0 to 1'))
fig.add_trace(go.Scatter(y=one_to_two,x=one_to_two_idx,
mode='markers',
name='1 to 2'))
fig.add_trace(go.Scatter(y=two_to_three,x=two_to_three_idx,
mode='markers',
name='2 to 3'))
fig.add_trace(go.Scatter(y=grt_than_three,x=grt_than_three_idx,
mode='markers',
name='>3'))
fig.update_layout(
title=f"Absolute Difference b/w Predicted and Actual value of {modelname}",
xaxis_title="Index",
yaxis_title="Error",
legend_title_text="Error Range",
font=dict(
family="Courier New, monospace",
size=13,
color="RebeccaPurple"
)
)
fig.show()
def visulaize_performance_of_the_model(pred, y_test, modelname):
# Plotting both line & scatter plot in same graph of predicted values to check the performance of the model in visualization.
fig = go.Figure()
fig.add_trace(go.Scatter(x=np.arange(0,11), y=np.arange(0,11),
mode='lines',
name='perfectline'))
fig.add_trace(go.Scatter(x=pred, y=y_test,
mode='markers',
name='predictions'))
fig.update_layout(
title=f"Performance of {modelname} on Test data",
xaxis_title="Predicted",
yaxis_title="Actual",
font=dict(
family="Courier New, monospace",
size=13,
color="RebeccaPurple"
)
)
fig.show()
def visualize_prediction_on_traindata(pred_y_train, y_train ,modelname):
# To check whether the model is overfitted or not, we're predicting the target value for train set and visualized like above plot.
fig = go.Figure()
fig.add_trace(go.Scatter(x=np.arange(0,11), y=np.arange(0,11),
mode='lines',
name='perfectline'))
fig.add_trace(go.Scatter(x=pred_y_train, y=y_train,
mode='markers',
name='predictions'))
fig.update_layout(
title=f"{modelname} model on Training data to check Overfitting",
xaxis_title="Predicted",
yaxis_title="Actual",
font=dict(
family="Courier New, monospace",
size=13,
color="RebeccaPurple"
)
)
fig.show()
def recorddata(modelname, pred_y_test, y_test, zero_to_one, one_to_two, two_to_three, greater_than_three, trn_time, pred_time):
# details like modelname, error range, scores of the model(r2, rmse, mse, mae),prediction time, training time were recorded.
model_name.append(modelname)
r2_score_.append(r2_score(y_test, pred_y_test))
mae.append(mean_absolute_error(y_test, pred_y_test))
mse.append(mean_squared_error(y_test, pred_y_test))
rmse.append(np.sqrt(mean_squared_error(y_test, pred_y_test)))
error_0_to_1.append(zero_to_one)
error_1_to_2.append(one_to_two)
error_2_to_3.append(two_to_three)
error_greater_than_3.append(greater_than_three)
training_time.append(trn_time)
prediction_time.append(pred_time)
# Importing LinearRegression from sklearn.linear_model
from sklearn.linear_model import LinearRegression
modelname = 'MultipleLinearRegression'
pred_y_test, pred_y_train, trn_time, pred_time = model_trainer(LinearRegression(), x_train, y_train, x_test)
trn_time
0.10857486724853516
pred_time
0.002001047134399414
error, zero_to_one, one_to_two, two_to_three, greater_than_three = calculate_error_range(pred_y_test, y_test)
zero_to_one, one_to_two, two_to_three, greater_than_three
(133, 38, 8, 3)
visualize_error(error, modelname)
visulaize_performance_of_the_model(pred_y_test, y_test, modelname)
visualize_prediction_on_traindata(pred_y_train, y_train, modelname)
recorddata(modelname, pred_y_test, y_test, zero_to_one, one_to_two, two_to_three, greater_than_three, trn_time, pred_time)
model_name, r2_score_, mae,rmse,mse,error_0_to_1, error_1_to_2, error_2_to_3, error_greater_than_3, trn_time, pred_time
(['MultipleLinearRegression'], [0.5881944916179406], [0.7570821537162007], [1.022582311321646], [1.0456745834279195], [133], [38], [8], [3], 0.10857486724853516, 0.002001047134399414)
# Importing Ridge package from sklearn.linear_model
from sklearn.linear_model import Ridge
modelname = 'RidgeRegression'
pred_y_test, pred_y_train, trn_time, pred_time = model_trainer(Ridge(), x_train, y_train, x_test)
error, zero_to_one, one_to_two, two_to_three, greater_than_three = calculate_error_range(pred_y_test, y_test)
visualize_error(error, modelname)
visulaize_performance_of_the_model(pred_y_test, y_test, modelname)
visualize_prediction_on_traindata(pred_y_train, y_train, modelname)
recorddata(modelname, pred_y_test, y_test, zero_to_one, one_to_two, two_to_three, greater_than_three, trn_time, pred_time)
model_name, r2_score_, mae,rmse,mse,error_0_to_1, error_1_to_2, error_2_to_3, error_greater_than_3, trn_time, pred_time
(['MultipleLinearRegression', 'RidgeRegression'], [0.5881944916179406, 0.5882574872756139], [0.7570821537162007, 0.7576445993512019], [1.022582311321646, 1.0225040939257053], [1.0456745834279195, 1.0455146220948277], [133, 133], [38, 38], [8, 8], [3, 3], 0.006402492523193359, 0.0024585723876953125)
"""
RandomizedSearchCV is used for hyper-parameter tuning. This 'RandomizedSearchCV' picks appropriate parameter and
gives us best out of it.
"""
from sklearn.model_selection import RandomizedSearchCV
# A dictionary 'params' having some important parameter as keys which holds list of different values
params = {
'alpha' : [0, 1e-10,1e-9,1e-8,1e-7,1e-6,1e-5,1e-4,1e-3,1e-2,1e-1,1,5,10,15,20,25,30,35,40,50,60,70,80,90,100,150,200],
'max_iter' : [100, 200,300,400, 500,600,700,800,900, 1000, 1500, 2000],
'solver' : ['auto', 'svd', 'cholesky', 'lsqr', 'sparse_cg', 'sag', 'saga', 'lbfgs']
}
"""
The Ridge() is assigned as an estimator, 'params' dictionary is assigned as an param_distributions and
RandomizedSearchCV and 'r2' metric is assigned as a scoring metric of 'RandomizedSearchCV()' and stored in a variable
'ridge_tuned'
"""
ridge_tuned = RandomizedSearchCV(Ridge(), param_distributions=params, scoring = 'r2')
# Have to fit x_train and y_train for the variable 'ridge_tuned'
ridge_tuned.fit(x_train, y_train)
C:\Users\harip\anaconda3\lib\site-packages\sklearn\model_selection\_validation.py:372: FitFailedWarning:
20 fits failed out of a total of 50.
The score on these train-test partitions for these parameters will be set to nan.
If these failures are not expected, you can try to debug them by setting error_score='raise'.
Below are more details about the failures:
--------------------------------------------------------------------------------
20 fits failed with the following error:
Traceback (most recent call last):
File "C:\Users\harip\anaconda3\lib\site-packages\sklearn\model_selection\_validation.py", line 680, in _fit_and_score
estimator.fit(X_train, y_train, **fit_params)
File "C:\Users\harip\anaconda3\lib\site-packages\sklearn\linear_model\_ridge.py", line 1011, in fit
return super().fit(X, y, sample_weight=sample_weight)
File "C:\Users\harip\anaconda3\lib\site-packages\sklearn\linear_model\_ridge.py", line 705, in fit
raise ValueError(
ValueError: 'lbfgs' solver can be used only when positive=True. Please use another solver.
C:\Users\harip\anaconda3\lib\site-packages\sklearn\model_selection\_search.py:969: UserWarning:
One or more of the test scores are non-finite: [0.55508382 nan nan 0.56751987 0.56305301 nan
0.56752329 nan 0.56750961 0.50586877]
RandomizedSearchCV(estimator=Ridge(),
param_distributions={'alpha': [0, 1e-10, 1e-09, 1e-08, 1e-07,
1e-06, 1e-05, 0.0001, 0.001,
0.01, 0.1, 1, 5, 10, 15, 20,
25, 30, 35, 40, 50, 60, 70,
80, 90, 100, 150, 200],
'max_iter': [100, 200, 300, 400, 500,
600, 700, 800, 900, 1000,
1500, 2000],
'solver': ['auto', 'svd', 'cholesky',
'lsqr', 'sparse_cg', 'sag',
'saga', 'lbfgs']},
scoring='r2')
# To get best parameter of tuned Ridge Regressor
ridge_tuned.best_params_
{'solver': 'saga', 'max_iter': 1000, 'alpha': 1e-10}
modelname = 'RidgeRegression Tuned'
pred_y_test, pred_y_train, trn_time, pred_time = model_trainer(Ridge().set_params(**ridge_tuned.best_params_), x_train, y_train, x_test)
error, zero_to_one, one_to_two, two_to_three, greater_than_three = calculate_error_range(pred_y_test, y_test)
visualize_error(error, modelname)
visulaize_performance_of_the_model(pred_y_test, y_test, modelname)
visualize_prediction_on_traindata(pred_y_train, y_train, modelname)
recorddata(modelname, pred_y_test, y_test, zero_to_one, one_to_two, two_to_three, greater_than_three, trn_time, pred_time)
model_name, r2_score_, mae,rmse,mse,error_0_to_1, error_1_to_2, error_2_to_3, error_greater_than_3, trn_time, pred_time
(['MultipleLinearRegression', 'RidgeRegression', 'RidgeRegression Tuned'], [0.5881944916179406, 0.5882574872756139, 0.5882500738453962], [0.7570821537162007, 0.7576445993512019, 0.7570007300282396], [1.022582311321646, 1.0225040939257053, 1.0225132989851697], [1.0456745834279195, 1.0455146220948277, 1.0455334466015351], [133, 133, 133], [38, 38, 38], [8, 8, 8], [3, 3, 3], 0.002304553985595703, 0.00128173828125)
# Importing Lasso package from sklearn.linear_model
from sklearn.linear_model import Lasso
modelname = 'LassoRegression'
pred_y_test, pred_y_train, trn_time, pred_time = model_trainer(Lasso(), x_train, y_train, x_test)
error, zero_to_one, one_to_two, two_to_three, greater_than_three = calculate_error_range(pred_y_test, y_test)
visualize_error(error, modelname)
visulaize_performance_of_the_model(pred_y_test, y_test, modelname)
visualize_prediction_on_traindata(pred_y_train, y_train, modelname)
modelname = 'LassoRegression Tuned'
pred_y_test, pred_y_train, trn_time, pred_time = model_trainer(Lasso(alpha = 0.1, selection = 'random'), x_train, y_train, x_test)
error, zero_to_one, one_to_two, two_to_three, greater_than_three = calculate_error_range(pred_y_test, y_test)
visualize_error(error, modelname)
visulaize_performance_of_the_model(pred_y_test, y_test, modelname)
visualize_prediction_on_traindata(pred_y_train, y_train, modelname)
recorddata(modelname, pred_y_test, y_test, zero_to_one, one_to_two, two_to_three, greater_than_three, trn_time, pred_time)
model_name, r2_score_, mae,rmse,mse,error_0_to_1, error_1_to_2, error_2_to_3, error_greater_than_3, trn_time, pred_time
(['MultipleLinearRegression', 'RidgeRegression', 'RidgeRegression Tuned', 'LassoRegression Tuned'], [0.5881944916179406, 0.5882574872756139, 0.5882500738453962, 0.5195868929852978], [0.7570821537162007, 0.7576445993512019, 0.7570007300282396, 0.839614296475421], [1.022582311321646, 1.0225040939257053, 1.0225132989851697, 1.1044844964051186], [1.0456745834279195, 1.0455146220948277, 1.0455334466015351, 1.2198860027992684], [133, 133, 133, 126], [38, 38, 38, 44], [8, 8, 8, 7], [3, 3, 3, 5], 0.0024209022521972656, 0.0005033016204833984)
# Importing RandomForestRegressor from sklearn.ensemble
from sklearn.ensemble import RandomForestRegressor
modelname = 'RandomForestRegressor'
pred_y_test, pred_y_train, trn_time, pred_time = model_trainer(RandomForestRegressor(), x_train, y_train, x_test)
error, zero_to_one, one_to_two, two_to_three, greater_than_three = calculate_error_range(pred_y_test, y_test)
visualize_error(error, modelname)
visulaize_performance_of_the_model(pred_y_test, y_test, modelname)
visualize_prediction_on_traindata(pred_y_train, y_train, modelname)
recorddata(modelname, pred_y_test, y_test, zero_to_one, one_to_two, two_to_three, greater_than_three, trn_time, pred_time)
model_name, r2_score_, mae,rmse,mse,error_0_to_1, error_1_to_2, error_2_to_3, error_greater_than_3, trn_time, pred_time
(['MultipleLinearRegression', 'RidgeRegression', 'RidgeRegression Tuned', 'LassoRegression Tuned', 'RandomForestRegressor'], [0.5881944916179406, 0.5882574872756139, 0.5882500738453962, 0.5195868929852978, 0.6459987684820476], [0.7570821537162007, 0.7576445993512019, 0.7570007300282396, 0.839614296475421, 0.6889759568590751], [1.022582311321646, 1.0225040939257053, 1.0225132989851697, 1.1044844964051186, 0.9481009607961802], [1.0456745834279195, 1.0455146220948277, 1.0455334466015351, 1.2198860027992684, 0.8988954318626401], [133, 133, 133, 126, 139], [38, 38, 38, 44, 33], [8, 8, 8, 7, 9], [3, 3, 3, 5, 1], 0.17950201034545898, 0.008001327514648438)
modelname = 'RandomForestRegressor Tuned'
pred_y_test, pred_y_train, trn_time, pred_time = model_trainer(RandomForestRegressor(min_samples_split=15, min_samples_leaf=10, max_depth=10), x_train, y_train, x_test)
error, zero_to_one, one_to_two, two_to_three, greater_than_three = calculate_error_range(pred_y_test, y_test)
visualize_error(error, modelname)
visulaize_performance_of_the_model(pred_y_test, y_test, modelname)
visualize_prediction_on_traindata(pred_y_train, y_train, modelname)
recorddata(modelname, pred_y_test, y_test, zero_to_one, one_to_two, two_to_three, greater_than_three, trn_time, pred_time)
model_name, r2_score_, mae,rmse,mse,error_0_to_1, error_1_to_2, error_2_to_3, error_greater_than_3, trn_time, pred_time
(['MultipleLinearRegression', 'RidgeRegression', 'RidgeRegression Tuned', 'LassoRegression Tuned', 'RandomForestRegressor', 'RandomForestRegressor Tuned'], [0.5881944916179406, 0.5882574872756139, 0.5882500738453962, 0.5195868929852978, 0.6459987684820476, 0.6115841548371949], [0.7570821537162007, 0.7576445993512019, 0.7570007300282396, 0.839614296475421, 0.6889759568590751, 0.7237713897549489], [1.022582311321646, 1.0225040939257053, 1.0225132989851697, 1.1044844964051186, 0.9481009607961802, 0.9931175792144878], [1.0456745834279195, 1.0455146220948277, 1.0455334466015351, 1.2198860027992684, 0.8988954318626401, 0.9862825261448445], [133, 133, 133, 126, 139, 132], [38, 38, 38, 44, 33, 40], [8, 8, 8, 7, 9, 8], [3, 3, 3, 5, 1, 2], 0.1291055679321289, 0.006001472473144531)
# Importing SupportVectorRegressor(SVR) from sklearn.svm
from sklearn.svm import SVR
modelname = 'SupportVectorRegressor'
pred_y_test, pred_y_train, trn_time, pred_time = model_trainer(SVR(), x_train, y_train, x_test)
error, zero_to_one, one_to_two, two_to_three, greater_than_three = calculate_error_range(pred_y_test, y_test)
visualize_error(error, modelname)
visulaize_performance_of_the_model(pred_y_test, y_test, modelname)
visualize_prediction_on_traindata(pred_y_train, y_train, modelname)
recorddata(modelname, pred_y_test, y_test, zero_to_one, one_to_two, two_to_three, greater_than_three, trn_time, pred_time)
model_name, r2_score_, mae,rmse,mse,error_0_to_1, error_1_to_2, error_2_to_3, error_greater_than_3, trn_time, pred_time
(['MultipleLinearRegression', 'RidgeRegression', 'RidgeRegression Tuned', 'LassoRegression Tuned', 'RandomForestRegressor', 'RandomForestRegressor Tuned', 'SupportVectorRegressor'], [0.5881944916179406, 0.5882574872756139, 0.5882500738453962, 0.5195868929852978, 0.6459987684820476, 0.6115841548371949, 0.6091219882096025], [0.7570821537162007, 0.7576445993512019, 0.7570007300282396, 0.839614296475421, 0.6889759568590751, 0.7237713897549489, 0.7249561882292098], [1.022582311321646, 1.0225040939257053, 1.0225132989851697, 1.1044844964051186, 0.9481009607961802, 0.9931175792144878, 0.9962602910310709], [1.0456745834279195, 1.0455146220948277, 1.0455334466015351, 1.2198860027992684, 0.8988954318626401, 0.9862825261448445, 0.9925345674853142], [133, 133, 133, 126, 139, 132, 138], [38, 38, 38, 44, 33, 40, 28], [8, 8, 8, 7, 9, 8, 13], [3, 3, 3, 5, 1, 2, 3], 0.023469924926757812, 0.008001565933227539)
# Importing KNeighborsRegressor from sklearn.neighbors
from sklearn.neighbors import KNeighborsRegressor
# Choosing optimal 'K' value
knr_errors = []
for i in range(2,50):
knr = KNeighborsRegressor(n_neighbors=i)
knr.fit(x_train, y_train)
pred_knr = knr.predict(x_test)
error = []
for j in range(0,len(x_test)):
err = pred_knr[j] - list(y_test)[j]
error.append(abs(err))
knr_errors.append(np.mean(error))
# Line plot shows from which k value the errors are stable.
plx.line(knr_errors)
modelname = 'KNeighborsRegressor'
pred_y_test, pred_y_train, trn_time, pred_time = model_trainer(KNeighborsRegressor(n_neighbors=8), x_train, y_train, x_test)
error, zero_to_one, one_to_two, two_to_three, greater_than_three = calculate_error_range(pred_y_test, y_test)
visualize_error(error, modelname)
visulaize_performance_of_the_model(pred_y_test, y_test, modelname)
visualize_prediction_on_traindata(pred_y_train, y_train, modelname)
recorddata(modelname, pred_y_test, y_test, zero_to_one, one_to_two, two_to_three, greater_than_three, trn_time, pred_time)
model_name, r2_score_, mae,rmse,mse,error_0_to_1, error_1_to_2, error_2_to_3, error_greater_than_3, trn_time, pred_time
(['MultipleLinearRegression', 'RidgeRegression', 'RidgeRegression Tuned', 'LassoRegression Tuned', 'RandomForestRegressor', 'RandomForestRegressor Tuned', 'SupportVectorRegressor', 'KNeighborsRegressor'], [0.5881944916179406, 0.5882574872756139, 0.5882500738453962, 0.5195868929852978, 0.6459987684820476, 0.6115841548371949, 0.6091219882096025, 0.5950797047642148], [0.7570821537162007, 0.7576445993512019, 0.7570007300282396, 0.839614296475421, 0.6889759568590751, 0.7237713897549489, 0.7249561882292098, 0.732286401098901], [1.022582311321646, 1.0225040939257053, 1.0225132989851697, 1.1044844964051186, 0.9481009607961802, 0.9931175792144878, 0.9962602910310709, 1.013997706429134], [1.0456745834279195, 1.0455146220948277, 1.0455334466015351, 1.2198860027992684, 0.8988954318626401, 0.9862825261448445, 0.9925345674853142, 1.028191348643544], [133, 133, 133, 126, 139, 132, 138, 135], [38, 38, 38, 44, 33, 40, 28, 34], [8, 8, 8, 7, 9, 8, 13, 10], [3, 3, 3, 5, 1, 2, 3, 3], 0.0024039745330810547, 0.00212860107421875)
# Importing XGBRegressor from xgboost
from xgboost import XGBRegressor
modelname = 'XGBRegressor'
pred_y_test, pred_y_train, trn_time, pred_time = model_trainer(XGBRegressor(), x_train, y_train, x_test)
error, zero_to_one, one_to_two, two_to_three, greater_than_three = calculate_error_range(pred_y_test, y_test)
visualize_error(error, modelname)
visulaize_performance_of_the_model(pred_y_test, y_test, modelname)
visualize_prediction_on_traindata(pred_y_train, y_train, modelname)
modelname = 'XGBRegressor Tuned'
pred_y_test, pred_y_train, trn_time, pred_time = model_trainer(XGBRegressor(n_estimators = 12, max_depth = 7), x_train, y_train, x_test)
error, zero_to_one, one_to_two, two_to_three, greater_than_three = calculate_error_range(pred_y_test, y_test)
visualize_error(error, modelname)
visulaize_performance_of_the_model(pred_y_test, y_test, modelname)
visualize_prediction_on_traindata(pred_y_train, y_train, modelname)
from sklearn.ensemble import GradientBoostingRegressor, AdaBoostRegressor
modelname = 'GradientBoosting Regressor'
pred_y_test, pred_y_train, trn_time, pred_time = model_trainer(GradientBoostingRegressor(), x_train, y_train, x_test)
error, zero_to_one, one_to_two, two_to_three, greater_than_three = calculate_error_range(pred_y_test, y_test)
visualize_error(error, modelname)
visulaize_performance_of_the_model(pred_y_test, y_test, modelname)
visualize_prediction_on_traindata(pred_y_train, y_train, modelname)
recorddata(modelname, pred_y_test, y_test, zero_to_one, one_to_two, two_to_three, greater_than_three, trn_time, pred_time)
model_name, r2_score_, mae,rmse,mse,error_0_to_1, error_1_to_2, error_2_to_3, error_greater_than_3, trn_time, pred_time
(['MultipleLinearRegression', 'RidgeRegression', 'RidgeRegression Tuned', 'LassoRegression Tuned', 'RandomForestRegressor', 'RandomForestRegressor Tuned', 'SupportVectorRegressor', 'KNeighborsRegressor', 'GradientBoosting Regressor'], [0.5881944916179406, 0.5882574872756139, 0.5882500738453962, 0.5195868929852978, 0.6459987684820476, 0.6115841548371949, 0.6091219882096025, 0.5950797047642148, 0.6562976891201446], [0.7570821537162007, 0.7576445993512019, 0.7570007300282396, 0.839614296475421, 0.6889759568590751, 0.7237713897549489, 0.7249561882292098, 0.732286401098901, 0.6931135058778565], [1.022582311321646, 1.0225040939257053, 1.0225132989851697, 1.1044844964051186, 0.9481009607961802, 0.9931175792144878, 0.9962602910310709, 1.013997706429134, 0.9342076650826047], [1.0456745834279195, 1.0455146220948277, 1.0455334466015351, 1.2198860027992684, 0.8988954318626401, 0.9862825261448445, 0.9925345674853142, 1.028191348643544, 0.872743961499092], [133, 133, 133, 126, 139, 132, 138, 135, 136], [38, 38, 38, 44, 33, 40, 28, 34, 36], [8, 8, 8, 7, 9, 8, 13, 10, 9], [3, 3, 3, 5, 1, 2, 3, 3, 1], 0.7602193355560303, 0.01300191879272461)
modelname = 'AdaBoostRegressor Tuned'
pred_y_test, pred_y_train, trn_time, pred_time = model_trainer(AdaBoostRegressor(), x_train, y_train, x_test)
error, zero_to_one, one_to_two, two_to_three, greater_than_three = calculate_error_range(pred_y_test, y_test)
visualize_error(error, modelname)
visulaize_performance_of_the_model(pred_y_test, y_test, modelname)
visualize_prediction_on_traindata(pred_y_train, y_train, modelname)
from catboost import CatBoostRegressor
modelname = 'CatBoostRegressor'
pred_y_test, pred_y_train, trn_time, pred_time = model_trainer(CatBoostRegressor(), x_train, y_train, x_test)
error, zero_to_one, one_to_two, two_to_three, greater_than_three = calculate_error_range(pred_y_test, y_test)
visualize_error(error, modelname)
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error, zero_to_one, one_to_two, two_to_three, greater_than_three = calculate_error_range(pred_y_test, y_test)
visualize_error(error, modelname)
visulaize_performance_of_the_model(pred_y_test, y_test, modelname)
visualize_prediction_on_traindata(pred_y_train, y_train, modelname)
recorddata(modelname, pred_y_test, y_test, zero_to_one, one_to_two, two_to_three, greater_than_three, trn_time, pred_time)
model_name, r2_score_, mae,rmse,mse,error_0_to_1, error_1_to_2, error_2_to_3, error_greater_than_3, trn_time, pred_time
(['MultipleLinearRegression', 'RidgeRegression', 'RidgeRegression Tuned', 'LassoRegression Tuned', 'RandomForestRegressor', 'RandomForestRegressor Tuned', 'SupportVectorRegressor', 'KNeighborsRegressor', 'GradientBoosting Regressor', 'CatBoostRegressor'], [0.5881944916179406, 0.5882574872756139, 0.5882500738453962, 0.5195868929852978, 0.6459987684820476, 0.6115841548371949, 0.6091219882096025, 0.5950797047642148, 0.6562976891201446, 0.6844767215914438], [0.7570821537162007, 0.7576445993512019, 0.7570007300282396, 0.839614296475421, 0.6889759568590751, 0.7237713897549489, 0.7249561882292098, 0.732286401098901, 0.6931135058778565, 0.6640694364813725], [1.022582311321646, 1.0225040939257053, 1.0225132989851697, 1.1044844964051186, 0.9481009607961802, 0.9931175792144878, 0.9962602910310709, 1.013997706429134, 0.9342076650826047, 0.8950924689902702], [1.0456745834279195, 1.0455146220948277, 1.0455334466015351, 1.2198860027992684, 0.8988954318626401, 0.9862825261448445, 0.9925345674853142, 1.028191348643544, 0.872743961499092, 0.8011905280430979], [133, 133, 133, 126, 139, 132, 138, 135, 136, 139], [38, 38, 38, 44, 33, 40, 28, 34, 36, 33], [8, 8, 8, 7, 9, 8, 13, 10, 9, 9], [3, 3, 3, 5, 1, 2, 3, 3, 1, 1], 4.205406665802002, 0.003617525100708008)
from sklearn.tree import DecisionTreeRegressor
modelname = 'DecisionTreeRegressor'
pred_y_test, pred_y_train, trn_time, pred_time = model_trainer(DecisionTreeRegressor(), x_train, y_train, x_test)
error, zero_to_one, one_to_two, two_to_three, greater_than_three = calculate_error_range(pred_y_test, y_test)
visualize_error(error, modelname)
visulaize_performance_of_the_model(pred_y_test, y_test, modelname)
visualize_prediction_on_traindata(pred_y_train, y_train, modelname)
record = pd.DataFrame()
record['Model Name'], record['r2 Score'], record['Mean Absolute Error'], record['Mean Squared Error'], record['Root Mean Squared Error'], record['Error : 0 to 1'], record['Error : 1 to 2'], record['Error : 2 to 3'], record['Error : >3'], record['Training Time(Seconds)'], record['Prediction Time(Seconds)'] = model_name, r2_score_, mae, mse, rmse, error_0_to_1, error_1_to_2, error_2_to_3, error_greater_than_3, training_time, prediction_time
record
| Model Name | r2 Score | Mean Absolute Error | Mean Squared Error | Root Mean Squared Error | Error : 0 to 1 | Error : 1 to 2 | Error : 2 to 3 | Error : >3 | Training Time(Seconds) | Prediction Time(Seconds) | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 0 | MultipleLinearRegression | 0.588194 | 0.757082 | 1.045675 | 1.022582 | 133 | 38 | 8 | 3 | 0.108575 | 0.002001 |
| 1 | RidgeRegression | 0.588257 | 0.757645 | 1.045515 | 1.022504 | 133 | 38 | 8 | 3 | 0.006402 | 0.002459 |
| 2 | RidgeRegression Tuned | 0.588250 | 0.757001 | 1.045533 | 1.022513 | 133 | 38 | 8 | 3 | 0.002305 | 0.001282 |
| 3 | LassoRegression Tuned | 0.519587 | 0.839614 | 1.219886 | 1.104484 | 126 | 44 | 7 | 5 | 0.002421 | 0.000503 |
| 4 | RandomForestRegressor | 0.645999 | 0.688976 | 0.898895 | 0.948101 | 139 | 33 | 9 | 1 | 0.179502 | 0.008001 |
| 5 | RandomForestRegressor Tuned | 0.611584 | 0.723771 | 0.986283 | 0.993118 | 132 | 40 | 8 | 2 | 0.129106 | 0.006001 |
| 6 | SupportVectorRegressor | 0.609122 | 0.724956 | 0.992535 | 0.996260 | 138 | 28 | 13 | 3 | 0.023470 | 0.008002 |
| 7 | KNeighborsRegressor | 0.595080 | 0.732286 | 1.028191 | 1.013998 | 135 | 34 | 10 | 3 | 0.002404 | 0.002129 |
| 8 | GradientBoosting Regressor | 0.656298 | 0.693114 | 0.872744 | 0.934208 | 136 | 36 | 9 | 1 | 0.760219 | 0.013002 |
| 9 | CatBoostRegressor | 0.684477 | 0.664069 | 0.801191 | 0.895092 | 139 | 33 | 9 | 1 | 4.205407 | 0.003618 |
record.to_csv('EvaluationRecord.csv')
fig = go.Figure()
fig.add_trace(go.Scatter(y=record['r2 Score'],x=record['Model Name'],
mode='markers',
name='r2_score'))
fig.add_trace(go.Scatter(y=record['Mean Absolute Error'],x=record['Model Name'],
mode='markers',
name='Mean Absolute Error'))
fig.add_trace(go.Scatter(y=record['Mean Squared Error'],x=record['Model Name'],
mode='markers',
name='Mean Squared Error'))
fig.add_trace(go.Scatter(y=record['Root Mean Squared Error'],x=record['Model Name'],
mode='markers',
name='Root Mean Squared Error'))
fig.update_layout(
title="Evaluation of the Model based on Scoring Metrics",
xaxis_title="Model",
yaxis_title="Score",
legend_title_text="Scoring Metrics",
font=dict(
family="Courier New, monospace",
size=13,
color="RebeccaPurple"
)
)
fig.show()
stacked_barplot = pd.DataFrame()
model_name, error_range, count = [], [], []
for i in range(len(record)):
model_name.append(record['Model Name'][i])
model_name.append(record['Model Name'][i])
model_name.append(record['Model Name'][i])
model_name.append(record['Model Name'][i])
error_range.append('Error : 0 to 1')
error_range.append('Error : 1 to 2')
error_range.append('Error : 2 to 3')
error_range.append('Error : >3')
count.append(record['Error : 0 to 1'][i])
count.append(record['Error : 1 to 2'][i])
count.append(record['Error : 2 to 3'][i])
count.append(record['Error : >3'][i])
model_name, error_range, count
(['MultipleLinearRegression', 'MultipleLinearRegression', 'MultipleLinearRegression', 'MultipleLinearRegression', 'RidgeRegression', 'RidgeRegression', 'RidgeRegression', 'RidgeRegression', 'RidgeRegression Tuned', 'RidgeRegression Tuned', 'RidgeRegression Tuned', 'RidgeRegression Tuned', 'LassoRegression Tuned', 'LassoRegression Tuned', 'LassoRegression Tuned', 'LassoRegression Tuned', 'RandomForestRegressor', 'RandomForestRegressor', 'RandomForestRegressor', 'RandomForestRegressor', 'RandomForestRegressor Tuned', 'RandomForestRegressor Tuned', 'RandomForestRegressor Tuned', 'RandomForestRegressor Tuned', 'SupportVectorRegressor', 'SupportVectorRegressor', 'SupportVectorRegressor', 'SupportVectorRegressor', 'KNeighborsRegressor', 'KNeighborsRegressor', 'KNeighborsRegressor', 'KNeighborsRegressor', 'GradientBoosting Regressor', 'GradientBoosting Regressor', 'GradientBoosting Regressor', 'GradientBoosting Regressor', 'CatBoostRegressor', 'CatBoostRegressor', 'CatBoostRegressor', 'CatBoostRegressor'], ['Error : 0 to 1', 'Error : 1 to 2', 'Error : 2 to 3', 'Error : >3', 'Error : 0 to 1', 'Error : 1 to 2', 'Error : 2 to 3', 'Error : >3', 'Error : 0 to 1', 'Error : 1 to 2', 'Error : 2 to 3', 'Error : >3', 'Error : 0 to 1', 'Error : 1 to 2', 'Error : 2 to 3', 'Error : >3', 'Error : 0 to 1', 'Error : 1 to 2', 'Error : 2 to 3', 'Error : >3', 'Error : 0 to 1', 'Error : 1 to 2', 'Error : 2 to 3', 'Error : >3', 'Error : 0 to 1', 'Error : 1 to 2', 'Error : 2 to 3', 'Error : >3', 'Error : 0 to 1', 'Error : 1 to 2', 'Error : 2 to 3', 'Error : >3', 'Error : 0 to 1', 'Error : 1 to 2', 'Error : 2 to 3', 'Error : >3', 'Error : 0 to 1', 'Error : 1 to 2', 'Error : 2 to 3', 'Error : >3'], [133, 38, 8, 3, 133, 38, 8, 3, 133, 38, 8, 3, 126, 44, 7, 5, 139, 33, 9, 1, 132, 40, 8, 2, 138, 28, 13, 3, 135, 34, 10, 3, 136, 36, 9, 1, 139, 33, 9, 1])
stacked_barplot['model_name'], stacked_barplot['error_range'], stacked_barplot['count'] = model_name, error_range, count
stacked_barplot
| model_name | error_range | count | |
|---|---|---|---|
| 0 | MultipleLinearRegression | Error : 0 to 1 | 133 |
| 1 | MultipleLinearRegression | Error : 1 to 2 | 38 |
| 2 | MultipleLinearRegression | Error : 2 to 3 | 8 |
| 3 | MultipleLinearRegression | Error : >3 | 3 |
| 4 | RidgeRegression | Error : 0 to 1 | 133 |
| 5 | RidgeRegression | Error : 1 to 2 | 38 |
| 6 | RidgeRegression | Error : 2 to 3 | 8 |
| 7 | RidgeRegression | Error : >3 | 3 |
| 8 | RidgeRegression Tuned | Error : 0 to 1 | 133 |
| 9 | RidgeRegression Tuned | Error : 1 to 2 | 38 |
| 10 | RidgeRegression Tuned | Error : 2 to 3 | 8 |
| 11 | RidgeRegression Tuned | Error : >3 | 3 |
| 12 | LassoRegression Tuned | Error : 0 to 1 | 126 |
| 13 | LassoRegression Tuned | Error : 1 to 2 | 44 |
| 14 | LassoRegression Tuned | Error : 2 to 3 | 7 |
| 15 | LassoRegression Tuned | Error : >3 | 5 |
| 16 | RandomForestRegressor | Error : 0 to 1 | 139 |
| 17 | RandomForestRegressor | Error : 1 to 2 | 33 |
| 18 | RandomForestRegressor | Error : 2 to 3 | 9 |
| 19 | RandomForestRegressor | Error : >3 | 1 |
| 20 | RandomForestRegressor Tuned | Error : 0 to 1 | 132 |
| 21 | RandomForestRegressor Tuned | Error : 1 to 2 | 40 |
| 22 | RandomForestRegressor Tuned | Error : 2 to 3 | 8 |
| 23 | RandomForestRegressor Tuned | Error : >3 | 2 |
| 24 | SupportVectorRegressor | Error : 0 to 1 | 138 |
| 25 | SupportVectorRegressor | Error : 1 to 2 | 28 |
| 26 | SupportVectorRegressor | Error : 2 to 3 | 13 |
| 27 | SupportVectorRegressor | Error : >3 | 3 |
| 28 | KNeighborsRegressor | Error : 0 to 1 | 135 |
| 29 | KNeighborsRegressor | Error : 1 to 2 | 34 |
| 30 | KNeighborsRegressor | Error : 2 to 3 | 10 |
| 31 | KNeighborsRegressor | Error : >3 | 3 |
| 32 | GradientBoosting Regressor | Error : 0 to 1 | 136 |
| 33 | GradientBoosting Regressor | Error : 1 to 2 | 36 |
| 34 | GradientBoosting Regressor | Error : 2 to 3 | 9 |
| 35 | GradientBoosting Regressor | Error : >3 | 1 |
| 36 | CatBoostRegressor | Error : 0 to 1 | 139 |
| 37 | CatBoostRegressor | Error : 1 to 2 | 33 |
| 38 | CatBoostRegressor | Error : 2 to 3 | 9 |
| 39 | CatBoostRegressor | Error : >3 | 1 |
fig = plx.bar(stacked_barplot, x="model_name", y="count", color="error_range", height=1000)
fig.update_layout(
title="Performance of the all models on Test Data",
xaxis_title="Model",
yaxis_title="Count of Test data",
legend_title_text="Error Range",
font=dict(
family="Courier New, monospace",
size=13,
color="RebeccaPurple"
)
)
fig.show()
score_gbr,score_cbr,score_rfr,score_svr,score_mlr = [],[],[],[],[]
score_gbr_trn, score_cbr_trn, score_rfr_trn, score_svr_trn, score_mlr_trn = [],[],[],[],[]
for i in tqdm(range(3000)):
x_train, x_test, y_train, y_test = train_test_split(data.drop(['LC50'], axis = 1), data['LC50'], test_size= 0.2)
gbr = GradientBoostingRegressor(verbose=0).fit(x_train, y_train)
cbr = CatBoostRegressor(verbose=0).fit(x_train, y_train)
rfr = RandomForestRegressor(verbose=0).fit(x_train, y_train)
svr = SVR().fit(x_train, y_train)
mlr = LinearRegression().fit(x_train, y_train)
pred_gbr = gbr.predict(x_test)
score_gbr.append(r2_score(y_test, pred_gbr))
pred_gbr_trn = gbr.predict(x_train)
score_gbr_trn.append(r2_score(y_train, pred_gbr_trn))
pred_cbr = cbr.predict(x_test)
score_cbr.append(r2_score(y_test, pred_cbr))
pred_cbr_trn = cbr.predict(x_train)
score_cbr_trn.append(r2_score(y_train, pred_cbr_trn))
pred_rfr = rfr.predict(x_test)
score_rfr.append(r2_score(y_test, pred_rfr))
pred_rfr_trn = rfr.predict(x_train)
score_rfr_trn.append(r2_score(y_train, pred_rfr_trn))
pred_svr = svr.predict(x_test)
score_svr.append(r2_score(y_test, pred_svr))
pred_svr_trn = svr.predict(x_train)
score_svr_trn.append(r2_score(y_train, pred_svr_trn))
pred_mlr = mlr.predict(x_test)
score_mlr.append(r2_score(y_test, pred_mlr))
pred_mlr_trn = mlr.predict(x_train)
score_mlr_trn.append(r2_score(y_train, pred_mlr_trn))
100%|██████████| 3000/3000 [1:03:09<00:00, 1.26s/it]
from plotly.subplots import make_subplots
import plotly.graph_objects as go
fig = make_subplots(rows = 2, cols = 1)
fig.append_trace(go.Scatter(y = score_gbr, name = 'Test Score'), row=1, col=1)
fig.append_trace(go.Scatter(y = score_gbr_trn, name = 'Train Score'), row=2, col=1)
fig.update_layout(title = 'Train vs Test Score on GradientBoosting Regressor')
fig.show()
fig = make_subplots(rows = 2, cols = 1)
fig.append_trace(go.Scatter(y = score_cbr, name = 'Test Score'), row=1, col=1)
fig.append_trace(go.Scatter(y = score_cbr_trn, name = 'Train Score'), row=2, col=1)
fig.update_layout(title = 'Train vs Test Score on CatBoost Regressor')
fig.show()
fig = make_subplots(rows = 2, cols = 1)
fig.append_trace(go.Scatter(y = score_rfr, name = 'Test Score'), row=1, col=1)
fig.append_trace(go.Scatter(y = score_rfr_trn, name = 'Train Score'), row=2, col=1)
fig.update_layout(title = 'Train vs Test Score on RandomForest Regressor')
fig.show()
fig = make_subplots(rows = 2, cols = 1)
fig.append_trace(go.Scatter(y = score_svr, name = 'Test Score'), row=1, col=1)
fig.append_trace(go.Scatter(y = score_svr_trn, name = 'Train Score'), row=2, col=1)
fig.update_layout(title = 'Train vs Test Score on SupportVector Regressor')
fig.show()
fig = make_subplots(rows = 2, cols = 1)
fig.append_trace(go.Scatter(y = score_mlr, name = 'Test Score'), row=1, col=1)
fig.append_trace(go.Scatter(y = score_mlr_trn, name = 'Train Score'), row=2, col=1)
fig.update_layout(title = 'Train vs Test Score on MultipleLinear Regression')
fig.show()
pd.set_option("display.max_rows", None)
data_check = data.copy()
data_check['Count of Failure'] = np.zeros(len(data_check))
data_check
| CIC0 | SM1_Dz(Z) | GATS1i | NdsCH | NdssC | MLOGP | LC50 | Count of Failure | |
|---|---|---|---|---|---|---|---|---|
| 0 | 3.260 | 0.829 | 1.676 | 0 | 1 | 1.453 | 3.770 | 0.0 |
| 1 | 2.189 | 0.580 | 0.863 | 0 | 0 | 1.348 | 3.115 | 0.0 |
| 2 | 2.125 | 0.638 | 0.831 | 0 | 0 | 1.348 | 3.531 | 0.0 |
| 3 | 3.027 | 0.331 | 1.472 | 1 | 0 | 1.807 | 3.510 | 0.0 |
| 4 | 2.094 | 0.827 | 0.860 | 0 | 0 | 1.886 | 5.390 | 0.0 |
| ... | ... | ... | ... | ... | ... | ... | ... | ... |
| 903 | 2.801 | 0.728 | 2.226 | 0 | 2 | 0.736 | 3.109 | 0.0 |
| 904 | 3.652 | 0.872 | 0.867 | 2 | 3 | 3.983 | 4.040 | 0.0 |
| 905 | 3.763 | 0.916 | 0.878 | 0 | 6 | 2.918 | 4.818 | 0.0 |
| 906 | 2.831 | 1.393 | 1.077 | 0 | 1 | 0.906 | 5.317 | 0.0 |
| 907 | 4.057 | 1.032 | 1.183 | 1 | 3 | 4.754 | 8.201 | 0.0 |
907 rows × 8 columns
data_check = data.copy()
data_check['Count of Failure'] = np.zeros(len(data_check))
for i in tqdm(range(3000)):
x_train, x_test, y_train, y_test = train_test_split(data.drop(['LC50'], axis = 1), data['LC50'], test_size= 0.2)
cbr = CatBoostRegressor(verbose=0).fit(x_train, y_train)
for i in range(len(x_test)):
pred = cbr.predict(x_test.iloc[i])
error = abs(pred - y_test.iloc[i])
if error >=1:
find = data_check.loc[((data_check['CIC0'] == x_test.iloc[i][0]) & (data_check['SM1_Dz(Z)'] == x_test.iloc[i][1]) & (data_check['GATS1i'] == x_test.iloc[i][2]) & (data_check['NdsCH'] == x_test.iloc[i][3]) & (data_check['NdssC'] == x_test.iloc[i][4]) & (data_check['MLOGP'] == x_test.iloc[i][5]) )]
count = find['Count of Failure']
count += 1
data_check.loc[( (data_check['CIC0'] == x_test.iloc[i][0]) &
(data_check['SM1_Dz(Z)'] == x_test.iloc[i][1]) &
(data_check['GATS1i'] == x_test.iloc[i][2]) &
(data_check['NdsCH'] == x_test.iloc[i][3]) &
(data_check['NdssC'] == x_test.iloc[i][4]) &
(data_check['MLOGP'] == x_test.iloc[i][5]) ), 'Count of Failure'] = count
else:
pass
100%|██████████| 3000/3000 [55:00<00:00, 1.10s/it]
data_check.sort_values(by='Count of Failure', ascending=False, inplace=True)
data_check
| CIC0 | SM1_Dz(Z) | GATS1i | NdsCH | NdssC | MLOGP | LC50 | Count of Failure | |
|---|---|---|---|---|---|---|---|---|
| 97 | 2.359 | 0.405 | 0.814 | 0 | 0 | 0.893 | 3.314 | 1266.0 |
| 219 | 2.359 | 0.405 | 0.814 | 0 | 0 | 0.893 | 6.400 | 1266.0 |
| 196 | 2.359 | 0.405 | 0.814 | 0 | 0 | 0.893 | 4.287 | 1266.0 |
| 175 | 2.544 | 0.223 | 1.245 | 0 | 0 | 1.064 | 1.408 | 1071.0 |
| 351 | 2.544 | 0.223 | 1.245 | 0 | 0 | 1.064 | 3.380 | 1071.0 |
| ... | ... | ... | ... | ... | ... | ... | ... | ... |
| 397 | 3.128 | 0.713 | 0.797 | 0 | 1 | 4.017 | 5.039 | 0.0 |
| 398 | 2.417 | 1.028 | 1.162 | 0 | 1 | 3.190 | 4.169 | 0.0 |
| 399 | 3.055 | 1.273 | 1.132 | 0 | 0 | 2.931 | 5.393 | 0.0 |
| 404 | 2.647 | 1.286 | 1.278 | 0 | 0 | 1.602 | 4.508 | 0.0 |
| 453 | 3.316 | 0.223 | 1.571 | 1 | 0 | 1.795 | 3.854 | 0.0 |
907 rows × 8 columns
df = pd.read_csv('C:\\Users\\harip\\INEURON_PROJECTS\\Prediction of LC50\\LC50_Project\\data\\dataset(csv)\\qsar_fish_toxicity.csv', header = None, delimiter = ';', names = column_names)
df
| CIC0 | SM1_Dz(Z) | GATS1i | NdsCH | NdssC | MLOGP | LC50 | |
|---|---|---|---|---|---|---|---|
| 0 | 3.260 | 0.829 | 1.676 | 0 | 1 | 1.453 | 3.770 |
| 1 | 2.189 | 0.580 | 0.863 | 0 | 0 | 1.348 | 3.115 |
| 2 | 2.125 | 0.638 | 0.831 | 0 | 0 | 1.348 | 3.531 |
| 3 | 3.027 | 0.331 | 1.472 | 1 | 0 | 1.807 | 3.510 |
| 4 | 2.094 | 0.827 | 0.860 | 0 | 0 | 1.886 | 5.390 |
| ... | ... | ... | ... | ... | ... | ... | ... |
| 903 | 2.801 | 0.728 | 2.226 | 0 | 2 | 0.736 | 3.109 |
| 904 | 3.652 | 0.872 | 0.867 | 2 | 3 | 3.983 | 4.040 |
| 905 | 3.763 | 0.916 | 0.878 | 0 | 6 | 2.918 | 4.818 |
| 906 | 2.831 | 1.393 | 1.077 | 0 | 1 | 0.906 | 5.317 |
| 907 | 4.057 | 1.032 | 1.183 | 1 | 3 | 4.754 | 8.201 |
908 rows × 7 columns
df.drop_duplicates(inplace=True)
df.reset_index(inplace=True, drop=True)
df
| CIC0 | SM1_Dz(Z) | GATS1i | NdsCH | NdssC | MLOGP | LC50 | |
|---|---|---|---|---|---|---|---|
| 0 | 3.260 | 0.829 | 1.676 | 0 | 1 | 1.453 | 3.770 |
| 1 | 2.189 | 0.580 | 0.863 | 0 | 0 | 1.348 | 3.115 |
| 2 | 2.125 | 0.638 | 0.831 | 0 | 0 | 1.348 | 3.531 |
| 3 | 3.027 | 0.331 | 1.472 | 1 | 0 | 1.807 | 3.510 |
| 4 | 2.094 | 0.827 | 0.860 | 0 | 0 | 1.886 | 5.390 |
| ... | ... | ... | ... | ... | ... | ... | ... |
| 902 | 2.801 | 0.728 | 2.226 | 0 | 2 | 0.736 | 3.109 |
| 903 | 3.652 | 0.872 | 0.867 | 2 | 3 | 3.983 | 4.040 |
| 904 | 3.763 | 0.916 | 0.878 | 0 | 6 | 2.918 | 4.818 |
| 905 | 2.831 | 1.393 | 1.077 | 0 | 1 | 0.906 | 5.317 |
| 906 | 4.057 | 1.032 | 1.183 | 1 | 3 | 4.754 | 8.201 |
907 rows × 7 columns
index = []
for i in tqdm(range(0,len(data))):
col1, col2, col3, col4, col5, col6 = df['CIC0'][i], df['SM1_Dz(Z)'][i], df['GATS1i'][i], df['NdsCH'][i], df['NdssC'][i], df['MLOGP'][i]
for j in range(0,len(data)):
if (j != i) & (df['CIC0'][j] == col1) & (df['SM1_Dz(Z)'][j] == col2) & (df['GATS1i'][j] == col3) & (df['NdsCH'][j] == col4) & (df['NdssC'][j] == col5) & (df['MLOGP'][j] == col6):
index.append(j)
index.append(i)
else:
continue
df = df.drop(list(set(index)))
df = df.reset_index(drop=True)
100%|██████████| 907/907 [00:18<00:00, 48.69it/s]
df
| CIC0 | SM1_Dz(Z) | GATS1i | NdsCH | NdssC | MLOGP | LC50 | |
|---|---|---|---|---|---|---|---|
| 0 | 3.260 | 0.829 | 1.676 | 0 | 1 | 1.453 | 3.770 |
| 1 | 2.189 | 0.580 | 0.863 | 0 | 0 | 1.348 | 3.115 |
| 2 | 3.027 | 0.331 | 1.472 | 1 | 0 | 1.807 | 3.510 |
| 3 | 3.222 | 0.331 | 2.177 | 0 | 0 | 0.706 | 1.819 |
| 4 | 3.000 | 0.000 | 0.938 | 1 | 0 | 2.851 | 3.513 |
| ... | ... | ... | ... | ... | ... | ... | ... |
| 686 | 2.801 | 0.728 | 2.226 | 0 | 2 | 0.736 | 3.109 |
| 687 | 3.652 | 0.872 | 0.867 | 2 | 3 | 3.983 | 4.040 |
| 688 | 3.763 | 0.916 | 0.878 | 0 | 6 | 2.918 | 4.818 |
| 689 | 2.831 | 1.393 | 1.077 | 0 | 1 | 0.906 | 5.317 |
| 690 | 4.057 | 1.032 | 1.183 | 1 | 3 | 4.754 | 8.201 |
691 rows × 7 columns
x_train, x_test, y_train, y_test = train_test_split(df.drop(['LC50'], axis = 1), df['LC50'], test_size= 0.2)
cbr = CatBoostRegressor().fit(x_train, y_train)
pred = cbr.predict(x_test)
pred_cbr_trn = cbr.predict(x_train)
modelname = 'CatBoostRegressor Checking'
error, zero_to_one, one_to_two, two_to_three, greater_than_three = calculate_error_range(pred, y_test)
visualize_error(error, modelname)
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visulaize_performance_of_the_model(pred, y_test, modelname)
visualize_prediction_on_traindata(pred_cbr_trn, y_train, modelname)
r2_score(y_test, pred)
0.6448669443472403
r2_score(y_train, pred_cbr_trn)
0.9523710155642153
data_check = df
data_check['Count of Failure'] = np.zeros(len(df))
for i in tqdm(range(3000)):
x_train, x_test, y_train, y_test = train_test_split(df.drop(['LC50'], axis = 1), df['LC50'], test_size= 0.2)
cbr = CatBoostRegressor(verbose=0).fit(x_train, y_train)
for i in range(len(x_test)):
pred = cbr.predict(x_test.iloc[i])
error = abs(pred - y_test.iloc[i])
if error >=1:
find = data_check.loc[((data_check['CIC0'] == x_test.iloc[i][0]) & (data_check['SM1_Dz(Z)'] == x_test.iloc[i][1]) & (data_check['GATS1i'] == x_test.iloc[i][2]) & (data_check['NdsCH'] == x_test.iloc[i][3]) & (data_check['NdssC'] == x_test.iloc[i][4]) & (data_check['MLOGP'] == x_test.iloc[i][5]) )]
count = find['Count of Failure']
count += 1
data_check.loc[( (data_check['CIC0'] == x_test.iloc[i][0]) &
(data_check['SM1_Dz(Z)'] == x_test.iloc[i][1]) &
(data_check['GATS1i'] == x_test.iloc[i][2]) &
(data_check['NdsCH'] == x_test.iloc[i][3]) &
(data_check['NdssC'] == x_test.iloc[i][4]) &
(data_check['MLOGP'] == x_test.iloc[i][5]) ), 'Count of Failure'] = count
else:
pass
100%|██████████| 3000/3000 [55:49<00:00, 1.12s/it]
data_check.sort_values(by='Count of Failure', ascending=False, inplace=True)
len(data_check.loc[(data_check['Count of Failure'] > 0)])
273
len(data_check.loc[(data_check['Count of Failure'] == 0)])
418
df
| CIC0 | SM1_Dz(Z) | GATS1i | NdsCH | NdssC | MLOGP | LC50 | Count of Failure | |
|---|---|---|---|---|---|---|---|---|
| 402 | 2.841 | 0.880 | 1.705 | 0 | 3 | 0.226 | 1.647 | 648.0 |
| 179 | 2.031 | 0.872 | 1.475 | 0 | 1 | 0.202 | 6.424 | 644.0 |
| 551 | 1.094 | 1.236 | 1.461 | 0 | 1 | 0.996 | 1.911 | 633.0 |
| 197 | 3.739 | 0.000 | 1.250 | 1 | 2 | 3.267 | 2.149 | 629.0 |
| 33 | 3.833 | 0.405 | 1.522 | 0 | 1 | 3.492 | 2.092 | 627.0 |
| ... | ... | ... | ... | ... | ... | ... | ... | ... |
| 273 | 3.900 | 0.429 | 1.572 | 0 | 1 | 2.297 | 3.842 | 0.0 |
| 272 | 2.800 | 0.693 | 1.091 | 0 | 1 | 1.437 | 3.603 | 0.0 |
| 268 | 2.591 | 0.331 | 1.629 | 0 | 0 | 0.874 | 2.395 | 0.0 |
| 266 | 1.279 | 1.327 | 1.284 | 0 | 0 | 2.200 | 4.697 | 0.0 |
| 345 | 1.822 | 0.681 | 0.794 | 0 | 0 | 2.335 | 3.696 | 0.0 |
691 rows × 8 columns
data_check.reset_index(drop=True, inplace=True)
data_check
| CIC0 | SM1_Dz(Z) | GATS1i | NdsCH | NdssC | MLOGP | LC50 | Count of Failure | |
|---|---|---|---|---|---|---|---|---|
| 0 | 2.841 | 0.880 | 1.705 | 0 | 3 | 0.226 | 1.647 | 648.0 |
| 1 | 2.031 | 0.872 | 1.475 | 0 | 1 | 0.202 | 6.424 | 644.0 |
| 2 | 1.094 | 1.236 | 1.461 | 0 | 1 | 0.996 | 1.911 | 633.0 |
| 3 | 3.739 | 0.000 | 1.250 | 1 | 2 | 3.267 | 2.149 | 629.0 |
| 4 | 3.833 | 0.405 | 1.522 | 0 | 1 | 3.492 | 2.092 | 627.0 |
| ... | ... | ... | ... | ... | ... | ... | ... | ... |
| 686 | 3.900 | 0.429 | 1.572 | 0 | 1 | 2.297 | 3.842 | 0.0 |
| 687 | 2.800 | 0.693 | 1.091 | 0 | 1 | 1.437 | 3.603 | 0.0 |
| 688 | 2.591 | 0.331 | 1.629 | 0 | 0 | 0.874 | 2.395 | 0.0 |
| 689 | 1.279 | 1.327 | 1.284 | 0 | 0 | 2.200 | 4.697 | 0.0 |
| 690 | 1.822 | 0.681 | 0.794 | 0 | 0 | 2.335 | 3.696 | 0.0 |
691 rows × 8 columns
train_df, test_df = pd.DataFrame(), pd.DataFrame()
train_df_col1, train_df_col2, train_df_col3, train_df_col4, train_df_col5, train_df_col6, train_df_col7 =[],[],[],[],[],[],[]
test_df_col1, test_df_col2, test_df_col3, test_df_col4, test_df_col5, test_df_col6, test_df_col7 =[],[],[],[],[],[],[]
for i in tqdm(range(len(data_check))):
if i == 0:
train_df_col1.append(data_check.iloc[i][0])
train_df_col2.append(data_check.iloc[i][1])
train_df_col3.append(data_check.iloc[i][2])
train_df_col4.append(data_check.iloc[i][3])
train_df_col5.append(data_check.iloc[i][4])
train_df_col6.append(data_check.iloc[i][5])
train_df_col7.append(data_check.iloc[i][6])
continue
else:
pass
if (i % 9 == 0) or (i % 10 == 0):
test_df_col1.append(data_check.iloc[i][0])
test_df_col2.append(data_check.iloc[i][1])
test_df_col3.append(data_check.iloc[i][2])
test_df_col4.append(data_check.iloc[i][3])
test_df_col5.append(data_check.iloc[i][4])
test_df_col6.append(data_check.iloc[i][5])
test_df_col7.append(data_check.iloc[i][6])
else:
train_df_col1.append(data_check.iloc[i][0])
train_df_col2.append(data_check.iloc[i][1])
train_df_col3.append(data_check.iloc[i][2])
train_df_col4.append(data_check.iloc[i][3])
train_df_col5.append(data_check.iloc[i][4])
train_df_col6.append(data_check.iloc[i][5])
train_df_col7.append(data_check.iloc[i][6])
train_df['CIC0'], train_df['SM1_Dz(Z)'], train_df['GATS1i'] = train_df_col1, train_df_col2, train_df_col3
train_df['NdsCH'], train_df['NdssC'], train_df['MLOGP'], train_df['LC50'] = train_df_col4, train_df_col5, train_df_col6, train_df_col7
test_df['CIC0'], test_df['SM1_Dz(Z)'], test_df['GATS1i'] = test_df_col1, test_df_col2, test_df_col3
test_df['NdsCH'], test_df['NdssC'], test_df['MLOGP'], test_df['LC50'] = test_df_col4, test_df_col5, test_df_col6, test_df_col7
100%|██████████| 691/691 [00:00<00:00, 2567.39it/s]
train_df
| CIC0 | SM1_Dz(Z) | GATS1i | NdsCH | NdssC | MLOGP | LC50 | |
|---|---|---|---|---|---|---|---|
| 0 | 2.841 | 0.880 | 1.705 | 0.0 | 3.0 | 0.226 | 1.647 |
| 1 | 2.031 | 0.872 | 1.475 | 0.0 | 1.0 | 0.202 | 6.424 |
| 2 | 1.094 | 1.236 | 1.461 | 0.0 | 1.0 | 0.996 | 1.911 |
| 3 | 3.739 | 0.000 | 1.250 | 1.0 | 2.0 | 3.267 | 2.149 |
| 4 | 3.833 | 0.405 | 1.522 | 0.0 | 1.0 | 3.492 | 2.092 |
| ... | ... | ... | ... | ... | ... | ... | ... |
| 548 | 3.177 | 0.918 | 1.919 | 0.0 | 0.0 | 2.031 | 4.116 |
| 549 | 3.900 | 0.429 | 1.572 | 0.0 | 1.0 | 2.297 | 3.842 |
| 550 | 2.800 | 0.693 | 1.091 | 0.0 | 1.0 | 1.437 | 3.603 |
| 551 | 2.591 | 0.331 | 1.629 | 0.0 | 0.0 | 0.874 | 2.395 |
| 552 | 1.279 | 1.327 | 1.284 | 0.0 | 0.0 | 2.200 | 4.697 |
553 rows × 7 columns
test_df
| CIC0 | SM1_Dz(Z) | GATS1i | NdsCH | NdssC | MLOGP | LC50 | |
|---|---|---|---|---|---|---|---|
| 0 | 2.119 | 0.923 | 1.179 | 0.0 | 1.0 | 0.982 | 1.050 |
| 1 | 2.495 | 0.560 | 0.835 | 0.0 | 1.0 | 1.643 | 1.969 |
| 2 | 3.407 | 1.548 | 1.653 | 0.0 | 0.0 | 1.145 | 6.258 |
| 3 | 2.428 | 0.956 | 2.609 | 0.0 | 0.0 | 0.113 | 1.301 |
| 4 | 2.572 | 1.834 | 1.350 | 0.0 | 2.0 | 3.115 | 8.471 |
| ... | ... | ... | ... | ... | ... | ... | ... |
| 133 | 2.594 | 0.251 | 0.861 | 0.0 | 0.0 | 1.680 | 3.112 |
| 134 | 4.085 | 0.134 | 1.482 | 0.0 | 0.0 | 4.234 | 5.630 |
| 135 | 3.630 | 0.134 | 1.476 | 0.0 | 0.0 | 3.358 | 4.305 |
| 136 | 2.111 | 1.477 | 1.298 | 0.0 | 0.0 | 3.225 | 5.730 |
| 137 | 1.822 | 0.681 | 0.794 | 0.0 | 0.0 | 2.335 | 3.696 |
138 rows × 7 columns
x_train = train_df.drop(['LC50'], axis = 1)
x_test = test_df.drop(['LC50'], axis = 1)
y_train, y_test = train_df['LC50'], test_df['LC50']
cbr = CatBoostRegressor().fit(x_train, y_train)
pred = cbr.predict(x_test)
pred_cbr_trn = cbr.predict(x_train)
modelname = 'CatBoostRegressor Custom Data'
error, zero_to_one, one_to_two, two_to_three, greater_than_three = calculate_error_range(pred, y_test)
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visualize_error(error, modelname)
visulaize_performance_of_the_model(pred, y_test, modelname)
visualize_prediction_on_traindata(pred_cbr_trn, y_train, modelname)
r2_score(y_test, pred)
0.6900771346347321
r2_score(y_train, pred_cbr_trn)
0.9520182384397772
data_check
| CIC0 | SM1_Dz(Z) | GATS1i | NdsCH | NdssC | MLOGP | LC50 | Count of Failure | |
|---|---|---|---|---|---|---|---|---|
| 0 | 2.841 | 0.880 | 1.705 | 0 | 3 | 0.226 | 1.647 | 648.0 |
| 1 | 2.031 | 0.872 | 1.475 | 0 | 1 | 0.202 | 6.424 | 644.0 |
| 2 | 1.094 | 1.236 | 1.461 | 0 | 1 | 0.996 | 1.911 | 633.0 |
| 3 | 3.739 | 0.000 | 1.250 | 1 | 2 | 3.267 | 2.149 | 629.0 |
| 4 | 3.833 | 0.405 | 1.522 | 0 | 1 | 3.492 | 2.092 | 627.0 |
| ... | ... | ... | ... | ... | ... | ... | ... | ... |
| 686 | 3.900 | 0.429 | 1.572 | 0 | 1 | 2.297 | 3.842 | 0.0 |
| 687 | 2.800 | 0.693 | 1.091 | 0 | 1 | 1.437 | 3.603 | 0.0 |
| 688 | 2.591 | 0.331 | 1.629 | 0 | 0 | 0.874 | 2.395 | 0.0 |
| 689 | 1.279 | 1.327 | 1.284 | 0 | 0 | 2.200 | 4.697 | 0.0 |
| 690 | 1.822 | 0.681 | 0.794 | 0 | 0 | 2.335 | 3.696 | 0.0 |
691 rows × 8 columns
train = data_check.iloc[: int(len(data_check) * 0.8), :]
train
| CIC0 | SM1_Dz(Z) | GATS1i | NdsCH | NdssC | MLOGP | LC50 | Count of Failure | |
|---|---|---|---|---|---|---|---|---|
| 0 | 2.841 | 0.880 | 1.705 | 0 | 3 | 0.226 | 1.647 | 648.0 |
| 1 | 2.031 | 0.872 | 1.475 | 0 | 1 | 0.202 | 6.424 | 644.0 |
| 2 | 1.094 | 1.236 | 1.461 | 0 | 1 | 0.996 | 1.911 | 633.0 |
| 3 | 3.739 | 0.000 | 1.250 | 1 | 2 | 3.267 | 2.149 | 629.0 |
| 4 | 3.833 | 0.405 | 1.522 | 0 | 1 | 3.492 | 2.092 | 627.0 |
| ... | ... | ... | ... | ... | ... | ... | ... | ... |
| 547 | 2.866 | 0.223 | 1.333 | 0 | 1 | 1.050 | 2.270 | 0.0 |
| 548 | 3.080 | 0.223 | 1.385 | 0 | 0 | 1.195 | 2.070 | 0.0 |
| 549 | 2.260 | 0.499 | 0.907 | 0 | 0 | 2.876 | 3.645 | 0.0 |
| 550 | 2.910 | 0.000 | 1.000 | 0 | 0 | 2.608 | 3.447 | 0.0 |
| 551 | 2.260 | 0.604 | 0.836 | 0 | 0 | 3.045 | 4.194 | 0.0 |
552 rows × 8 columns
test = data_check.iloc[int(len(data_check) * 0.8):, :]
test
| CIC0 | SM1_Dz(Z) | GATS1i | NdsCH | NdssC | MLOGP | LC50 | Count of Failure | |
|---|---|---|---|---|---|---|---|---|
| 552 | 2.126 | 0.405 | 1.690 | 1 | 1 | 0.479 | 3.573 | 0.0 |
| 553 | 1.940 | 0.749 | 1.066 | 0 | 0 | 1.492 | 2.990 | 0.0 |
| 554 | 3.802 | 0.405 | 1.527 | 1 | 0 | 1.869 | 3.700 | 0.0 |
| 555 | 1.512 | 0.331 | 1.627 | 1 | 0 | -0.386 | 2.891 | 0.0 |
| 556 | 2.560 | 0.134 | 1.758 | 0 | 0 | 0.347 | 2.283 | 0.0 |
| ... | ... | ... | ... | ... | ... | ... | ... | ... |
| 686 | 3.900 | 0.429 | 1.572 | 0 | 1 | 2.297 | 3.842 | 0.0 |
| 687 | 2.800 | 0.693 | 1.091 | 0 | 1 | 1.437 | 3.603 | 0.0 |
| 688 | 2.591 | 0.331 | 1.629 | 0 | 0 | 0.874 | 2.395 | 0.0 |
| 689 | 1.279 | 1.327 | 1.284 | 0 | 0 | 2.200 | 4.697 | 0.0 |
| 690 | 1.822 | 0.681 | 0.794 | 0 | 0 | 2.335 | 3.696 | 0.0 |
139 rows × 8 columns
len(train), len(test)
(552, 139)
x_train, y_train = train.drop(['Count of Failure', 'LC50'], axis = 1), train['LC50']
x_test,y_test = test.drop(['Count of Failure', 'LC50'], axis = 1), test['LC50']
cbr = CatBoostRegressor(verbose=0).fit(x_train, y_train)
pred = cbr.predict(x_test)
pred_cbr_trn = cbr.predict(x_train)
modelname = 'CatBoostRegressor Custom New'
error, zero_to_one, one_to_two, two_to_three, greater_than_three = calculate_error_range(pred, y_test)
visualize_error(error, modelname)
visulaize_performance_of_the_model(pred, y_test, modelname)
visualize_prediction_on_traindata(pred_cbr_trn, y_train, modelname)
r2_score(y_test, pred)
0.8298781455616748
r2_score(y_train, pred_cbr_trn)
0.9483897799155157
x_train, y_train = train.drop(['Count of Failure', 'LC50'], axis = 1), train['LC50']
x_test,y_test = test.drop(['Count of Failure', 'LC50'], axis = 1), test['LC50']
cbr = CatBoostRegressor(depth=5,verbose=0).fit(x_train, y_train)
pred = cbr.predict(x_test)
pred_cbr_trn = cbr.predict(x_train)
modelname = 'CatBoostRegressor Custom New'
error, zero_to_one, one_to_two, two_to_three, greater_than_three = calculate_error_range(pred, y_test)
visualize_error(error, modelname)
visulaize_performance_of_the_model(pred, y_test, modelname)
visualize_prediction_on_traindata(pred_cbr_trn, y_train, modelname)
r2_score(y_test, pred)
0.8438931806142868
r2_score(y_train, pred_cbr_trn)
0.9236252085280596
import plotly.figure_factory as ff
hist_data = [score_gbr, score_cbr, score_rfr, score_svr, score_mlr]
group_labels = ['GradientBoost Regressor',
'CatBoostRegressor',
'RandomForest Regressor',
'SupportVector Regressor',
'MultipleLinear Regression']
fig = ff.create_distplot(hist_data, group_labels=group_labels, show_hist=False, show_rug=False)
fig.show()
rpt = pd.DataFrame(pd.read_csv('C:\\Users\\harip\\INEURON_PROJECTS\\Prediction of LC50\\LC50_Project\\data\\final_report\\final_report.csv',header=0))
rpt
| Unnamed: 0 | Model Name | R2_Score(Training) | R2_Score_Testing | Depth | Iterations | Learning Rate | |
|---|---|---|---|---|---|---|---|
| 0 | 0 | CatBoost Regressor Un-tuned | 0.947378 | 0.846762 | NaN | NaN | NaN |
| 1 | 1 | CatBoost Regressor Tuned | 0.298614 | 0.492148 | 1.0 | 1000.0 | 0.001 |
| 2 | 2 | CatBoost Regressor Tuned | 0.539575 | 0.779213 | 1.0 | 1000.0 | 0.005 |
| 3 | 3 | CatBoost Regressor Tuned | 0.573510 | 0.810709 | 1.0 | 1000.0 | 0.007 |
| 4 | 4 | CatBoost Regressor Tuned | 0.596922 | 0.833277 | 1.0 | 1000.0 | 0.010 |
| ... | ... | ... | ... | ... | ... | ... | ... |
| 1496 | 1496 | CatBoost Regressor Tuned | 0.998506 | 0.816414 | 10.0 | 2000.0 | 0.030 |
| 1497 | 1497 | CatBoost Regressor Tuned | 0.999605 | 0.788437 | 10.0 | 2000.0 | 0.040 |
| 1498 | 1498 | CatBoost Regressor Tuned | 0.999864 | 0.786046 | 10.0 | 2000.0 | 0.050 |
| 1499 | 1499 | CatBoost Regressor Tuned | 0.999987 | 0.799946 | 10.0 | 2000.0 | 0.070 |
| 1500 | 1500 | CatBoost Regressor Tuned | 1.000000 | 0.785463 | 10.0 | 2000.0 | 0.100 |
1501 rows × 7 columns
report_cols = ['Model Name','R2_Score(Training)','R2_Score_Testing','Depth','Iterations','Learning Rate', 'Score Difference']
to_drop = [x for x in list(rpt.columns) if x not in report_cols]
rpt.drop(to_drop, axis=1, inplace=True)
rpt
| Model Name | R2_Score(Training) | R2_Score_Testing | Depth | Iterations | Learning Rate | |
|---|---|---|---|---|---|---|
| 0 | CatBoost Regressor Un-tuned | 0.947378 | 0.846762 | NaN | NaN | NaN |
| 1 | CatBoost Regressor Tuned | 0.298614 | 0.492148 | 1.0 | 1000.0 | 0.001 |
| 2 | CatBoost Regressor Tuned | 0.539575 | 0.779213 | 1.0 | 1000.0 | 0.005 |
| 3 | CatBoost Regressor Tuned | 0.573510 | 0.810709 | 1.0 | 1000.0 | 0.007 |
| 4 | CatBoost Regressor Tuned | 0.596922 | 0.833277 | 1.0 | 1000.0 | 0.010 |
| ... | ... | ... | ... | ... | ... | ... |
| 1496 | CatBoost Regressor Tuned | 0.998506 | 0.816414 | 10.0 | 2000.0 | 0.030 |
| 1497 | CatBoost Regressor Tuned | 0.999605 | 0.788437 | 10.0 | 2000.0 | 0.040 |
| 1498 | CatBoost Regressor Tuned | 0.999864 | 0.786046 | 10.0 | 2000.0 | 0.050 |
| 1499 | CatBoost Regressor Tuned | 0.999987 | 0.799946 | 10.0 | 2000.0 | 0.070 |
| 1500 | CatBoost Regressor Tuned | 1.000000 | 0.785463 | 10.0 | 2000.0 | 0.100 |
1501 rows × 6 columns
rpt['Score Difference'] = list(rpt['R2_Score(Training)'] - rpt['R2_Score_Testing'])
rpt = rpt.loc[rpt['Score Difference']>=0]
rpt.sort_values(by='R2_Score_Testing', ascending=False,inplace=True)
rpt.reset_index(drop=True,inplace=True)
rpt
| Model Name | R2_Score(Training) | R2_Score_Testing | Depth | Iterations | Learning Rate | Score Difference | |
|---|---|---|---|---|---|---|---|
| 0 | CatBoost Regressor Tuned | 0.879607 | 0.878984 | 7.0 | 1550.0 | 0.010 | 0.000623 |
| 1 | CatBoost Regressor Tuned | 0.884010 | 0.877955 | 7.0 | 1600.0 | 0.010 | 0.006056 |
| 2 | CatBoost Regressor Tuned | 0.876529 | 0.876218 | 8.0 | 1250.0 | 0.010 | 0.000311 |
| 3 | CatBoost Regressor Tuned | 0.878928 | 0.876075 | 9.0 | 1000.0 | 0.010 | 0.002853 |
| 4 | CatBoost Regressor Tuned | 0.881049 | 0.875791 | 9.0 | 2000.0 | 0.005 | 0.005258 |
| ... | ... | ... | ... | ... | ... | ... | ... |
| 769 | CatBoost Regressor Tuned | 0.999945 | 0.774218 | 8.0 | 1750.0 | 0.100 | 0.225727 |
| 770 | CatBoost Regressor Tuned | 0.999979 | 0.773377 | 8.0 | 2000.0 | 0.100 | 0.226602 |
| 771 | CatBoost Regressor Tuned | 0.995980 | 0.772500 | 6.0 | 1750.0 | 0.070 | 0.223480 |
| 772 | CatBoost Regressor Tuned | 0.997405 | 0.768681 | 6.0 | 2000.0 | 0.070 | 0.228724 |
| 773 | CatBoost Regressor Tuned | 0.970011 | 0.767942 | 3.0 | 2000.0 | 0.100 | 0.202069 |
774 rows × 7 columns
cbr = CatBoostRegressor(depth=7,iterations=1550,learning_rate=0.01).fit(x_train,y_train)
pred = cbr.predict(x_test)
pred_cbr_trn = cbr.predict(x_train)
modelname = 'CatBoostRegressor Custom New'
error, zero_to_one, one_to_two, two_to_three, greater_than_three = calculate_error_range(pred, y_test)
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visualize_error(error, modelname)
visulaize_performance_of_the_model(pred, y_test, modelname)
visualize_prediction_on_traindata(pred_cbr_trn, y_train, modelname)
print(f"Train Score : {r2_score(y_train, pred_cbr_trn)}, Test Score : {r2_score(y_test, pred)}")
Train Score : 0.8895729400948202, Test Score : 0.8691069481070737